N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide

C23H30N2O6S — CID 662843

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C23H30N2O6S/c1-24(2)18-8-6-16(7-9-18)14-25(19-10-11-32(27,28)15-19)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4/h6-9,12-13,19H,10-11,14-15H2,1-5H3
InChIKeyRGRIZZNPKBFILA-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.61
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide (PubChem CID 662843) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
PubChem CID662843
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C23H30N2O6S/c1-24(2)18-8-6-16(7-9-18)14-25(19-10-11-32(27,28)15-19)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4/h6-9,12-13,19H,10-11,14-15H2,1-5H3
InChIKeyRGRIZZNPKBFILA-UHFFFAOYSA-N
XLogP2.61
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide (CID 662843) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
The InChIKey is RGRIZZNPKBFILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-24(2)18-8-6-16(7-9-18)14-25(19-10-11-32(27,28)15-19)23(26)17-12-20(29-3)22(31-5)21(13-17)30-4/h6-9,12-13,19H,10-11,14-15H2,1-5H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide has a molecular weight of 462.57 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 662843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).